{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.322624 0.588773 ] [ 0.25 0.677376 0.411227 ] [ 0.75 0.822624 0.911227 ] [ 0.25 0.177376 0.088773 ] [ 0.25 0.991688 0.697046 ] [ 0.75 0.008312 0.302954 ] [ 0.25 0.491688 0.802954 ] [ 0.75 0.508312 0.197046 ] [ 0.75 0.754431 0.583498 ] [ 0.25 0.245569 0.416502 ] [ 0.75 0.254431 0.916502 ] [ 0.25 0.745569 0.083498 ] [ 0.75 0.931968 0.584923 ] [ 0.25 0.068032 0.415077 ] [ 0.75 0.431968 0.915077 ] [ 0.25 0.568032 0.084923 ] [ 0.75 0.695002 0.45637 ] [ 0.25 0.304998 0.54363 ] [ 0.75 0.195002 0.04363 ] [ 0.25 0.804998 0.95637 ] [ 0.942857 0.694451 0.646573 ] [ 0.442857 0.305549 0.353427 ] [ 0.557143 0.194451 0.853427 ] [ 0.057143 0.805549 0.146573 ] [ 0.057143 0.305549 0.353427 ] [ 0.557143 0.694451 0.646573 ] [ 0.442857 0.805549 0.146573 ] [ 0.942857 0.194451 0.853427 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.35420047 "source-unit" "angstrom" } "b" { "source-value" 8.42495543 "source-unit" "angstrom" } "c" { "source-value" 11.1341858 "source-unit" "angstrom" } }